4.6 Review

Toward computational design of chemical reactions with reaction phase diagram

Related references

Note: Only part of the references are listed.
Article Chemistry, Multidisciplinary

Direct Conversion of Syngas to Ethanol within Zeolite Crystals

Chengtao Wang et al.

Article Chemistry, Multidisciplinary

Direct Electrochemical Ammonia Synthesis from Nitric Oxide

Jun Long et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2020)

Article Chemistry, Multidisciplinary

Coking-Resistant Iron Catalyst in Ethane Dehydrogenation Achieved through Siliceous Zeolite Modulation

Zhiyuan Yang et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2020)

Article Chemistry, Physical

Toward a comparative description between transition metal and zeolite catalysts for methanol conversion

Huan Li et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2020)

Article Chemistry, Physical

Examination of the key issues in microkinetics: CO oxidation on Rh(111)

Chenxi Guo et al.

JOURNAL OF CATALYSIS (2019)

Article Multidisciplinary Sciences

Toward Computational Design of Catalysts for CO2 Selective Reduction via Reaction Phase Diagram Analysis

Mengru Han et al.

ADVANCED THEORY AND SIMULATIONS (2019)

Article Chemistry, Physical

Vertical Silver@Silver Chloride Core-Shell Nanowire Array for Carbon Dioxide Electroreduction

Junyu Ge et al.

ACS APPLIED ENERGY MATERIALS (2019)

Review Chemistry, Multidisciplinary

Understanding Catalytic Activity Trends in the Oxygen Reduction Reaction

Ambarish Kulkarni et al.

CHEMICAL REVIEWS (2018)

Article Chemistry, Physical

Pd-Containing Nanostructures for Electrochemical CO2 Reduction Reaction

Dunfeng Gao et al.

ACS CATALYSIS (2018)

Article Chemistry, Physical

First-Principles Determination of CO Adsorption and Desorption on Pt(111) in the Free Energy Landscape

Chenxi Guo et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2018)

Article Chemistry, Multidisciplinary

Reaction Mechanisms of Well-Defined Metal-N-4 Sites in Electrocatalytic CO2 Reduction

Zheng Zhang et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2018)

Article Chemistry, Physical

A universal principle for a rational design of single-atom electrocatalysts

Haoxiang Xu et al.

NATURE CATALYSIS (2018)

Article Chemistry, Physical

Mechanism and kinetics of the electrocatalytic reaction responsible for the high cost of hydrogen fuel cells

Tao Cheng et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2017)

Article Multidisciplinary Sciences

Selective anaerobic oxidation of methane enables direct synthesis of methanol

Vitaly L. Sushkevich et al.

SCIENCE (2017)

Article Multidisciplinary Sciences

To address surface reaction network complexity using scaling relations machine learning and DFT calculations

Zachary W. Ulissi et al.

NATURE COMMUNICATIONS (2017)

Article Chemistry, Multidisciplinary

A rational catalyst design of CO oxidation using the bonding contribution equation

Ziyun Wang et al.

CHEMICAL COMMUNICATIONS (2017)

Article Chemistry, Physical

Potential Dependence of Electrochemical Barriers from ab Initio Calculations

Karen Chant et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2016)

Article Chemistry, Physical

Electrochemical Barriers Made Simple

Karen Chan et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2015)

Article Chemistry, Physical

Microkinetic Modeling of the Fischer-Tropsch Synthesis over Cobalt Catalysts

Pooya Azadi et al.

CHEMCATCHEM (2015)

Article Chemistry, Multidisciplinary

Toward Fundamentals of Confined Catalysis in Carbon Nanotubes

Jianping Xiao et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2015)

Article Chemistry, Physical

Selective Hydrogenation of Acetylene over Pd-Boron Catalysts: A Density Functional Theory Study

Bo Yang et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2014)

Review Chemistry, Physical

Scaling relations between adsorption energies for computational screening and design of catalysts

Matthew M. Montemore et al.

CATALYSIS SCIENCE & TECHNOLOGY (2014)

Article Chemistry, Physical

Understanding Trends in the Electrocatalytic Activity of Metals and Enzymes for CO2 Reduction to CO

Heine A. Hansen et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2013)

Article Chemistry, Multidisciplinary

Kinetics of the Fischer-Tropsch Reaction

Albert J. Markvoort et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2012)

Article Mathematical & Computational Biology

Enumerating metabolic pathways for the production of heterologous target chemicals in chassis organisms

Pablo Carbonell et al.

BMC SYSTEMS BIOLOGY (2012)

Article Chemistry, Physical

Activity and Synergy Effects on a Cu/ZnO(0001) Surface Studied Using First-Principle Thermodynamics

Jianping Xiao et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2012)

Article Chemistry, Physical

Activity Descriptors for CO2 Electroreduction to Methane on Transition-Metal Catalysts

Andrew A. Peterson et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2012)

Article Chemistry, Multidisciplinary

Alloys of platinum and early transition metals as oxygen reduction electrocatalysts

J. Greeley et al.

NATURE CHEMISTRY (2009)

Article Chemistry, Multidisciplinary

Scaling relationships for adsorption energies on transition metal oxide, sulfide, and nitride surfaces

Eva M. Fernandez et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2008)

Article Chemistry, Physical

Modeling the electrified solid-liquid interface

Jan Rossmeisl et al.

CHEMICAL PHYSICS LETTERS (2008)

Article Chemistry, Multidisciplinary

Utilization of the three-dimensional volcano surface to understand the chemistry of multiphase systems in heterogeneous catalysis

Jun Cheng et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2008)

Article Physics, Multidisciplinary

Scaling properties of adsorption energies for hydrogen-containing molecules on transition-metal surfaces

F. Abild-Pedersen et al.

PHYSICAL REVIEW LETTERS (2007)

Article Materials Science, Multidisciplinary

First-principles calculations of charged surfaces and interfaces: A plane-wave nonrepeated slab approach

M Otani et al.

PHYSICAL REVIEW B (2006)

Article Chemistry, Multidisciplinary

Elucidation of the electrochemical activation of water over Pd by first principles

JS Filhol et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2006)

Article Chemistry, Physical

Origin of the overpotential for oxygen reduction at a fuel-cell cathode

JK Norskov et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2004)

Article Chemistry, Physical

The Bronsted-Evans-Polanyi relation and the volcano curve in heterogeneous catalysis

T Bligaard et al.

JOURNAL OF CATALYSIS (2004)

Article Chemistry, Multidisciplinary

Identification of general linear relationships between activation energies and enthalpy changes for dissociation reactions at surfaces

A Michaelides et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2003)